N-(3-fluorophenyl)-N'-methyl-N'-[1-(pyridin-4-yl)ethyl]ethanediamide

• ChemBase编号: 328714
• 分子式: C16H16FN3O2
• 平均质量: 301.3155432
• 单一同位素质量: 301.12265499
• SMILES: C(=O)(C(=O)Nc1cc(F)ccc1)N(C(c1ccncc1)C)C
• Canonical SMILES: Fc1cccc(c1)NC(=O)C(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C16H16FN3O2/c1-11(12-6-8-18-9-7-12)20(2)16(22)15(21)19-14-5-3-4-13(17)10-14/h3-11H,1-2H3,(H,19,21)
• InChIKey: AVYKGZAWEGSTOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-N'-methyl-N'-[1-(pyridin-4-yl)ethyl]ethanediamide
• IUPAC传统名: N-(3-fluorophenyl)-N'-methyl-N'-[1-(pyridin-4-yl)ethyl]ethanediamide
• 别名: N'-(3-fluorophenyl)-N-methyl-N-(1-pyridin-4-ylethyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 10.971035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.768819
• LogD (pH = 7.4): 1.8753309
• Log P: 1.8770375
• 摩尔折射率: 81.4224 cm^3
• 极化性: 30.322847 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.41
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4